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API & reference standards

Megestrol acetate 6-methyl-d3

Megestrol acetate 6-methyl-d3 is listed in the API and reference-standard collection under CAS 162462-72-8. Its represented structure has formula C24H32O4 and a calculated molecular weight of 387.53 g/mol.

2D chemical structure

2 H 2 H 2 H O O O O H H H ( R ) ( S ) ( S ) ( S ) ( R ) ( R )

Chemical identity

Catalog name
Megestrol acetate 6-methyl-d3
Common name
Megestrol acetate 6-methyl-d3
Chemical name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CAS
162462-72-8
SMILES
[2H]C([2H])([2H])C1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(C)=O)[C@@]2(C)CCC(=O)C=C12
InChI
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1/i1D3
InChIKey
RQZAXGRLVPAYTJ-CPPTVPENSA-N
Associated API
Megestrol

Record ID: Afb63511aac8e

Computed properties

C24H32O4 Molecular formula
387.5343 g/molMolecular weight
387.2489 DaMonoisotopic exact mass
60.44 ŲTopological polar surface area
4.5753 Calculated LogP (Wildman–Crippen)
106.411 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The structure contains 3 isotopically specified atoms.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 8 16 24 32 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight387.534366.58
Calculated LogP (Wildman–Crippen)4.575385.49
Topological polar surface area60.4441.12
Hydrogen-bond acceptors450.68
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H32O4dimensionless
Molecular weight387.5343g/mol
Monoisotopic exact mass387.2489Da
Topological polar surface area60.44Ų
Calculated LogP (Wildman–Crippen)4.5753dimensionless
Molar refractivity (Wildman–Crippen)106.411cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms28count
Heteroatoms4count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7083fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms3count
Potential atom stereocenters6count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area171.5434Ų
Valence electrons152count
Radical electrons0count
Bertz complexity916.2754index
Balaban J1.8607index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Megestrol acetate 6-methyl-d3

PDE, HBEL and impurity assessment for Megestrol acetate 6-methyl-d3

For a substance-specific assessment, request a PDE report for Megestrol acetate 6-methyl-d3 or explore HBEL derivation for Megestrol acetate 6-methyl-d3. These services address exposure limits using toxicological evidence and the intended use of the substance.

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Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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